ID: ALA1916867

Max Phase: Preclinical

Molecular Formula: C9H10N2OS2

Molecular Weight: 226.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  CSC(=S)N/N=C/c1ccccc1O

Standard InChI:  InChI=1S/C9H10N2OS2/c1-14-9(13)11-10-6-7-4-2-3-5-8(7)12/h2-6,12H,1H3,(H,11,13)/b10-6+

Standard InChI Key:  SATLYQNFXURMCO-UXBLZVDNSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 226.33

Molecular Weight (Monoisotopic): 226.0235

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 44.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.76

CX Basic pKa: 1.91

CX LogP: 3.07

CX LogD: 3.05

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.46

Np Likeness Score: -1.32

References

1. Ferreras JA, Gupta A, Amin ND, Basu A, Sinha BN, Worgall S, Jayaprakash V, Quadri LE..  (2011)  Chemical scaffolds with structural similarities to siderophores of nonribosomal peptide-polyketide origin as novel antimicrobials against Mycobacterium tuberculosis and Yersinia pestis.,  21  (21): [PMID:21940166] [10.1016/j.bmcl.2011.08.052]

Source

Source(1):

• Scientific Literature